Navigation

HEAS Data Platform · Materials Science Database

Tb6DyEr2

Alexandria ALEX

Alex-ID: agm027861560 · Space group: C2/m (#12)

Basic Information

Formula
Tb6DyEr2
Alex-ID
agm027861560
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.95
ų
Cell a
9.3730
Å
Cell b
9.3730
Å
Cell c
8.6761
Å
α angle
89.90
°
β angle
89.90
°
γ angle
21.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6DyEr2
Tb
6.00 · 66.7%
Dy
1.00 · 11.1%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-41.3490
eV
Raw total energy
-41.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

Tb5Er4 Tb2DyEr6 Tb5Dy

Computed at

2024-11-09 05:03:05.289324

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027861560).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm027861560
data_agm027861560
_cell_length_a     9.37298
_cell_length_b     9.37298
_cell_length_c     8.67608
_cell_angle_alpha  89.89906
_cell_angle_beta   89.89906
_cell_angle_gamma  21.70967
_cell_volume       281.94670
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.22219 0.22219 0.66804 1.00000
  Tb2 Tb 0.77781 0.77781 0.33196 1.00000
  Tb3 Tb 0.44432 0.44432 0.33205 1.00000
  Tb4 Tb 0.55568 0.55568 0.66795 1.00000
  Tb5 Tb 0.11127 0.11127 0.33184 1.00000
  Tb6 Tb 0.88873 0.88873 0.66816 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66698 0.66698 0.00005 1.00000
  Er2 Er 0.33302 0.33302 0.99995 1.00000
Get direct link